1-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(3-morpholin-4-ylpropyl)urea

C22H22F5N5O3 — CID 137362730

IUPAC1-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(3-morpholin-4-ylpropyl)urea
SMILESO=C(NCCCN1CCOCC1)Nc1cc(F)c(Oc2ccnc3[nH]cc(C(F)(F)F)c23)c(F)c1
InChIInChI=1S/C22H22F5N5O3/c23-15-10-13(31-21(33)29-3-1-5-32-6-8-34-9-7-32)11-16(24)19(15)35-17-2-4-28-20-18(17)14(12-30-20)22(25,26)27/h2,4,10-12H,1,3,5-9H2,(H,28,30)(H2,29,31,33)
InChIKeyDYJKKWARNHEHJB-UHFFFAOYSA-N
MW499.44 g/mol
LogP4.50
Rot. Bonds7

About 1-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(3-morpholin-4-ylpropyl)urea

1-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(3-morpholin-4-ylpropyl)urea (PubChem CID 137362730) has the molecular formula C22H22F5N5O3 and a molecular weight of 499.44 g/mol. Its IUPAC name is 1-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(3-morpholin-4-ylpropyl)urea.

Molecular Properties

Compound Name1-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(3-morpholin-4-ylpropyl)urea
PubChem CID137362730
Molecular FormulaC22H22F5N5O3
Molecular Weight499.44 g/mol
Exact Mass499.16
IUPAC Name1-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(3-morpholin-4-ylpropyl)urea
SMILESO=C(NCCCN1CCOCC1)Nc1cc(F)c(Oc2ccnc3[nH]cc(C(F)(F)F)c23)c(F)c1
InChIInChI=1S/C22H22F5N5O3/c23-15-10-13(31-21(33)29-3-1-5-32-6-8-34-9-7-32)11-16(24)19(15)35-17-2-4-28-20-18(17)14(12-30-20)22(25,26)27/h2,4,10-12H,1,3,5-9H2,(H,28,30)(H2,29,31,33)
InChIKeyDYJKKWARNHEHJB-UHFFFAOYSA-N
XLogP4.50
TPSA91.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.44
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(3-morpholin-4-ylpropyl)urea?
The IUPAC name of 1-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(3-morpholin-4-ylpropyl)urea (CID 137362730) is 1-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(3-morpholin-4-ylpropyl)urea.
What is the SMILES notation for 1-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(3-morpholin-4-ylpropyl)urea?
The canonical SMILES for 1-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(3-morpholin-4-ylpropyl)urea is O=C(NCCCN1CCOCC1)Nc1cc(F)c(Oc2ccnc3[nH]cc(C(F)(F)F)c23)c(F)c1.
What is the InChIKey of 1-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(3-morpholin-4-ylpropyl)urea?
The InChIKey is DYJKKWARNHEHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F5N5O3/c23-15-10-13(31-21(33)29-3-1-5-32-6-8-34-9-7-32)11-16(24)19(15)35-17-2-4-28-20-18(17)14(12-30-20)22(25,26)27/h2,4,10-12H,1,3,5-9H2,(H,28,30)(H2,29,31,33).
What are the key properties of 1-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(3-morpholin-4-ylpropyl)urea?
1-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(3-morpholin-4-ylpropyl)urea has a molecular weight of 499.44 g/mol, XLogP of 4.50, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(3-morpholin-4-ylpropyl)urea is sourced from PubChem (CID 137362730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).